[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
PubChem CID: 14681454
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=O)OCCO)CO)COC6ccO)cccc6O))c=O)cco6)cccccc6)O))O)))))))))))))))COC=O)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from sorrel leaves (Rumex acetosa). 2'',6''-Diacetylisoorientin is found in green vegetables and sorrel. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | JBEPAVBUODEETF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 2'',6''-Di-O-acetylisoorientin, 2'',6''-Diacetyl isoorientin, 2'',6''-Diacetylisoorientin, Isoorientin 2'',6''-diacetate, [5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetic acid, 2",6"-di-o-acetylisoorientin, 2'',6''-di-o-acetyl-iso-orientin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, c=O, cO, coc |
| Compound Name | [5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 532.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 532.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid C-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:fooddb_chem_all